../
|
Automation
|
|
fe77df
|
10 years
|
FrederikHeber |
FIX: ReceiveResultContainer could not find functions from base class.
|
Exporters
|
|
748fc7
|
10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
|
Homology
|
|
748fc7
|
10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
|
Summation
|
|
748fc7
|
10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
|
unittests
|
|
748fc7
|
10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
|
AdaptivityMap.cpp
|
9.0 KB
|
a2a2f7
|
11 years
|
FrederikHeber |
Huge warning fix.
- fixed unused variables.
- fixed set but unused …
|
AdaptivityMap.hpp
|
1.1 KB
|
e71325
|
12 years
|
FrederikHeber |
FIX: All functions in Fragmentation and related now use const string …
|
AtomMask.hpp
|
624 bytes
|
2a0eb0
|
12 years
|
FrederikHeber |
FragmentationAction now works on selected atoms, split into molecules. …
|
BondsPerShortestPath.cpp
|
8.6 KB
|
a2a2f7
|
11 years
|
FrederikHeber |
Huge warning fix.
- fixed unused variables.
- fixed set but unused …
|
BondsPerShortestPath.hpp
|
1.2 KB
|
9291d04
|
12 years
|
FrederikHeber |
Split saturation with hydrogen of treatment of hydrogen.
- now …
|
defs.hpp
|
1.0 KB
|
d67e6c
|
11 years
|
FrederikHeber |
FIX: Changed inclusion guards of Fragmentation/defs.hpp to allow for …
|
EnergyMatrix.cpp
|
5.0 KB
|
76096d
|
11 years
|
FrederikHeber |
FIX: Several fixes found through CppCheck.
- strncpy does not always …
|
EnergyMatrix.hpp
|
696 bytes
|
a9b86d
|
13 years
|
FrederikHeber |
Split up modules parser.[ch]pp into one module per class.
- fixed …
|
ForceMatrix.cpp
|
6.6 KB
|
5aaa43
|
12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
|
ForceMatrix.hpp
|
724 bytes
|
4f44ae
|
12 years
|
FrederikHeber |
Added ForceMatrix::parseIndices() from indices of KeySetsContainer.
|
Fragmentation.cpp
|
25.6 KB
|
f14972
|
10 years
|
FrederikHeber |
FIX: CheckOrderAtSite() called PrintAtomMask() with wrong AtomCount.
|
Fragmentation.hpp
|
2.3 KB
|
fe0cb8
|
11 years
|
FrederikHeber |
Added option DoCyclesFull to FragmentationAction.
- FIX: …
|
fragmentation_helpers.cpp
|
4.9 KB
|
a2a2f7
|
11 years
|
FrederikHeber |
Huge warning fix.
- fixed unused variables.
- fixed set but unused …
|
fragmentation_helpers.hpp
|
871 bytes
|
d760bb
|
12 years
|
FrederikHeber |
REFACTOR: PowerSetGenerator now creates all orders in one go, not …
|
Graph.cpp
|
8.8 KB
|
bfbd4a
|
12 years
|
FrederikHeber |
Storing KeySet file with global ids now.
- We now parse in key set …
|
Graph.hpp
|
1.0 KB
|
0331ee
|
11 years
|
FrederikHeber |
Added functor to add non-bonded union of fragments.
- this is done by …
|
helpers.cpp
|
3.1 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
helpers.hpp
|
639 bytes
|
a9b86d
|
13 years
|
FrederikHeber |
Split up modules parser.[ch]pp into one module per class.
- fixed …
|
HessianMatrix.cpp
|
12.6 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
HessianMatrix.hpp
|
885 bytes
|
a9b86d
|
13 years
|
FrederikHeber |
Split up modules parser.[ch]pp into one module per class.
- fixed …
|
HydrogenSaturation_enum.hpp
|
739 bytes
|
9291d04
|
12 years
|
FrederikHeber |
Split saturation with hydrogen of treatment of hydrogen.
- now …
|
Interfragmenter.cpp
|
6.9 KB
|
09806a
|
10 years
|
FrederikHeber |
FIX: Interfragmenter had iter collision.
|
Interfragmenter.hpp
|
1.8 KB
|
0331ee
|
11 years
|
FrederikHeber |
Added functor to add non-bonded union of fragments.
- this is done by …
|
KeySet.cpp
|
2.9 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
KeySet.hpp
|
428 bytes
|
75363b
|
13 years
|
FrederikHeber |
Extracted functions from fragmentation_helpers and placed them in …
|
KeySetsContainer.cpp
|
7.7 KB
|
5aaa43
|
12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
|
KeySetsContainer.hpp
|
1.4 KB
|
ac9ca4
|
12 years
|
FrederikHeber |
FragmentAction creates FragmentJobs if no output-types are given.
- …
|
Makefile.am
|
6.2 KB
|
a1d1dd
|
10 years
|
FrederikHeber |
Added SaturationDistanceMaximizer to determine best alphas for …
|
Mask.hpp
|
2.1 KB
|
87d6bd
|
12 years
|
FrederikHeber |
FIX: Fixing several clang errors such that we may safely use the …
|
MatrixContainer.cpp
|
20.2 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
MatrixContainer.hpp
|
2.3 KB
|
a2d653
|
12 years
|
FrederikHeber |
Added MatrixContainer::AddMatrix() which takes of the functionality of …
|
MoleculeMask.hpp
|
441 bytes
|
f96874
|
12 years
|
FrederikHeber |
AtomMask is now a set, inherited into own class.
- this is …
|
parseKeySetFile.cpp
|
2.1 KB
|
5aaa43
|
12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
|
parseKeySetFile.hpp
|
713 bytes
|
fbf143
|
12 years
|
FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
|
PowerSetGenerator.cpp
|
14.6 KB
|
5aaa43
|
12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
|
PowerSetGenerator.hpp
|
1.9 KB
|
a1d035
|
12 years
|
FrederikHeber |
Converted TouchedList from int* to std::vector<int> in …
|
SortIndex.cpp
|
1.3 KB
|
b4f72c
|
12 years
|
FrederikHeber |
ExportGraph_ToFiles now does not require molecule reference anymore.
…
|
SortIndex.hpp
|
513 bytes
|
b4f72c
|
12 years
|
FrederikHeber |
ExportGraph_ToFiles now does not require molecule reference anymore.
…
|
UniqueFragments.cpp
|
3.2 KB
|
d760bb
|
12 years
|
FrederikHeber |
REFACTOR: PowerSetGenerator now creates all orders in one go, not …
|
UniqueFragments.hpp
|
830 bytes
|
d760bb
|
12 years
|
FrederikHeber |
REFACTOR: PowerSetGenerator now creates all orders in one go, not …
|